Rhodium Basis-Sets:
Rh_HAYWSC-2111d31_kokalj_1998_unpub
245 6 HAYWSC 0 1 2 8.0 1.0 4.8092 0.4013 -0.3280 3.7477 -1.1760 0.0280 0 1 1 1.0 1.0 1.4700 1.0000 1.0000 0 1 1 0.0 1.0 0.5695 1.0000 1.0000 0 1 1 0.0 1.0 0.1211 1.0000 1.0000 0 3 3 8.0 1.0 21.3170 -0.0170 1.9500 2.6420 0.6960 4.5464 0 3 1 0. 1. 0.1660 1.0000
45 9
0 0 9 2.0 1.2027
2300080.0 0.0000487
348707.0 0.000374
75382.6 0.00222
19005.5 0.0112
5408.75 0.0468
1713.89 0.1561
605.225 0.3524
237.792 0.4257
98.4827 0.1756
0 1 7 8.0 1.2358
6278.3 -0.000358 0.00102
1448.99 -0.00661 0.00944
440.021 -0.0561 0.0565
154.052 -0.1475 0.2182
60.8129 0.1718 0.4557
27.131 0.6463 0.4181
12.8128 0.3549 0.1498
0 1 6 8.0 1.3001
123.681 0.00586 -0.0148
46.4288 -0.0369 -0.0738
19.6007 -0.3331 0.0578
8.5116 0.0711 0.932
3.9249 0.949 1.2778
1.8497 0.3807 0.4098
0 3 6 10.0 1.0
309.616 0.0102
92.147 0.073
34.2798 0.2521
13.9996 0.4467
5.9303 0.3753
2.4421 0.0888
0 1 3 8.0 1.0
5.1562 -3.9585 -0.0824
2.4297 1.3872 0.5389
1.0561 9.3325 0.9554
0 1 1 1.0 1.0
0.3940 1.0 1.0
0 1 1 0.0 1.0
0.1145 1.0 1.0
0 3 3 8.0 1.0
3.7762 0.165
1.4392 0.4744
0.5509 0.4719
0 3 1 0.0 1.0
0.2100 1.0
245 8 INPUT 17. 0 2 4 4 2 0 12.194816 225.312054 0 5.405137 32.441582 0 11.280755 52.872826 0 10.927248 105.745526 0 5.090117 8.619344 0 4.851832 16.973459 0 9.136337 25.108501 0 8.964808 37.695731 0 3.643612 4.202584 0 3.636007 6.292790 0 8.616228 -9.673568 0 8.629435 -12.899847 0 0 0 3 2 1.0 7.91774400000 1.401404201000 6.84120700000 -1.797507265600 2.95984000000 -0.162257544970 0 0 1 2 1.0 1.28980949000 0.874951107140 0 0 1 0 1.0 0.55046067000 1.000000000000 0 2 4 6 1.0 4.13607900000 -0.551833280180 2.94628100000 0.613705335150 1.07924319240 0.640054345380 0.46611217769 0.259580507550 0 2 1 0 1.0 0.32170809000 1.000000000000 0 3 4 7 1.0 6.88471316410 -0.015962387985 2.38373043910 0.230475558290 1.01843840220 0.440758040280 0.39957494644 0.395676619960 0 3 1 0 1.0 0.55000396000 1.000000000000 0 4 1 0 1.0 0.89499000000 1.000000000000 J. Laun, D. V. Oliveira, T. Bredow J. Comput. Chem. 39 (2018) 1285-1290 " Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations ", DOI: 10.1002/jcc.25195
245 11 INPUT 17. 0 2 4 4 2 0 12.194816 225.312054 0 5.405137 32.441582 0 11.280755 52.872826 0 10.927248 105.745526 0 5.090117 8.619344 0 4.851832 16.973459 0 9.136337 25.108501 0 8.964808 37.695731 0 3.643612 4.202584 0 3.636007 6.292790 0 8.616228 -9.673568 0 8.629435 -12.899847 0 0 0 2 2 1.0 17.0000000000 -0.166908031390 13.9105816940 0.342350016520 0 0 1 2 1.0 5.60215580000 1.000000000000 0 0 1 0 1.0 1.02313748000 1.000000000000 0 0 1 0 1.0 0.20910894000 1.000000000000 0 2 4 6 1.0 11.7671036310 0.059494859388 6.74851330830 -0.237358534770 1.75026798340 0.490193343030 0.84321166133 0.506239337510 0 2 1 0 1.0 0.81404324000 1.000000000000 0 2 1 0 1.0 0.34365143000 1.000000000000 0 3 4 7 1.0 19.8578301360 0.006696077819 10.0613781390 -0.021981738213 2.26195464770 0.379187062360 0.97098845035 0.672899765920 0 3 1 0 1.0 0.38353699000 1.000000000000 0 3 1 0 1.0 0.15000226000 1.000000000000 0 4 1 0 1.0 1.09499000000 1.000000000000 J. Laun, D. V. Oliveira, T. Bredow J. Comput. Chem. 39 (2018) 1285-1290 " Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations ", DOI: 10.1002/jcc.25195
245 11 INPUT 17. 0 2 4 4 2 0 12.194816 225.312054 0 5.405137 32.441582 0 11.280755 52.872826 0 10.927248 105.745526 0 5.090117 8.619344 0 4.851832 16.973459 0 9.136337 25.108501 0 8.964808 37.695731 0 3.643612 4.202584 0 3.636007 6.292790 0 8.616228 -9.673568 0 8.629435 -12.899847 0 0 0 2 2 1.0 17.0000000000 -0.166908031390 13.9105816940 0.342350016520 0 0 1 2 1.0 5.53521752000 1.000000000000 0 0 1 0 1.0 0.96962135000 1.000000000000 0 0 1 0 1.0 0.15055984000 1.000000000000 0 2 4 6 1.0 11.7671036310 0.059494859388 6.74851330830 -0.237358534770 1.75026798340 0.490193343030 0.84321166133 0.506239337510 0 2 1 0 1.0 0.90997935000 1.000000000000 0 2 1 0 1.0 0.43661647000 1.000000000000 0 3 4 7 1.0 19.8578301360 0.006696077819 10.0613781390 -0.021981738213 2.26195464770 0.379187062360 0.97098845035 0.672899765920 0 3 1 0 1.0 0.39040439000 1.000000000000 0 3 1 0 1.0 0.20178380000 1.000000000000 0 4 1 0 1.0 0.60333196000 1.000000000000 J. Laun, T. Bredow J. Comput. Chem. (2022), 43:839-846 "BSSE-corrected consistent Gaussian basis sets of triple-zeta valence with polarization quality of the fifth period for solid-state calculation", DOI: 10.1002/jcc.26839
245 11 STUTSC 0 0 2 2 1.0 17.0000000000 -0.166908031390 13.9105816940 0.342350016520 0 0 1 2 1.0 5.53521752000 1.000000000000 0 0 1 0 1.0 0.96962135000 1.000000000000 0 0 1 0 1.0 0.15055984000 1.000000000000 0 2 4 6 1.0 11.7671036310 0.059494859388 6.74851330830 -0.237358534770 1.75026798340 0.490193343030 0.84321166133 0.506239337510 0 2 1 0 1.0 0.90997935000 1.000000000000 0 2 1 0 1.0 0.43661647000 1.000000000000 0 3 4 7 1.0 19.8578301360 0.006696077819 10.0613781390 -0.021981738213 2.26195464770 0.379187062360 0.97098845035 0.672899765920 0 3 1 0 1.0 0.39040439000 1.000000000000 0 3 1 0 1.0 0.20178380000 1.000000000000 0 4 1 0 1.0 0.60333196000 1.000000000000 J. Laun, T. Bredow J. Comput. Chem. (2022), 43:839-846 "BSSE-corrected consistent Gaussian basis sets of triple-zeta valence with polarization quality of the fifth period for solid-state calculation", DOI: 10.1002/jcc.26839 Desmarais, J. K., Flament, J. P., Erba, A. (2020). Spin-orbit coupling in periodic systems with broken time-reversal symmetry: Formal and computational aspects. Physical Review B, 101(23), 235142. Note: To be used with CRYSTAL23